(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene

C19H24N2O4S — CID 158968323

IUPAC(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene
SMILESCOc1ccc(CN)c(OC)c1.COc1ccc(CN=C=S)c(OC)c1
InChIInChI=1S/C10H11NO2S.C9H13NO2/c1-12-9-4-3-8(6-11-7-14)10(5-9)13-2;1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6H2,1-2H3;3-5H,6,10H2,1-2H3
InChIKeyJNMJXYMRJIUBRY-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.47
Rot. Bonds7

About (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene

(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene (PubChem CID 158968323) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene
PubChem CID158968323
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene
SMILESCOc1ccc(CN)c(OC)c1.COc1ccc(CN=C=S)c(OC)c1
InChIInChI=1S/C10H11NO2S.C9H13NO2/c1-12-9-4-3-8(6-11-7-14)10(5-9)13-2;1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6H2,1-2H3;3-5H,6,10H2,1-2H3
InChIKeyJNMJXYMRJIUBRY-UHFFFAOYSA-N
XLogP3.47
TPSA75.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine
CID 158339606
(2,4-dimethoxyphenyl)methanamine;4-methoxyaniline
CID 70411207
1-(azidomethyl)-2,4-dimethoxybenzene
CID 14217595
2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydrochloride
CID 155435073
4-(2,4-dimethoxyphenyl)but-2-yn-1-amine
CID 91200946
[4-(fluoromethoxy)-2-methoxyphenyl]methanamine;hydrochloride
CID 142687563
(NE)-N-[1-(2,4-dimethoxyphenyl)propan-2-ylidene]hydroxylamine
CID 24721588
[2-(3,5-difluorophenoxy)-4-methoxyphenyl]methanamine
CID 81299926
1-(iodomethyl)-2,4-dimethoxybenzene
CID 91883521
[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methanamine
CID 54958135
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
(4-iodo-2-methoxyphenyl)methanamine
CID 91883504

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene?
The IUPAC name of (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene (CID 158968323) is (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene.
What is the SMILES notation for (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene?
The canonical SMILES for (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene is COc1ccc(CN)c(OC)c1.COc1ccc(CN=C=S)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene?
The InChIKey is JNMJXYMRJIUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S.C9H13NO2/c1-12-9-4-3-8(6-11-7-14)10(5-9)13-2;1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,6H2,1-2H3;3-5H,6,10H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene?
(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene has a molecular weight of 376.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 158968323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).